2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid

C20H22F4N2O3S — CID 170770088

IUPAC2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid
SMILESCc1cc(F)ccc1-c1ccc(C(O)(CCSCCC(N)C(=O)O)C(F)(F)F)nc1
InChIInChI=1S/C20H22F4N2O3S/c1-12-10-14(21)3-4-15(12)13-2-5-17(26-11-13)19(29,20(22,23)24)7-9-30-8-6-16(25)18(27)28/h2-5,10-11,16,29H,6-9,25H2,1H3,(H,27,28)
InChIKeyMOROIPKWMHBBSR-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.87
Rot. Bonds9

About 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid (PubChem CID 170770088) has the molecular formula C20H22F4N2O3S and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid
PubChem CID170770088
Molecular FormulaC20H22F4N2O3S
Molecular Weight446.47 g/mol
Exact Mass446.13
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid
SMILESCc1cc(F)ccc1-c1ccc(C(O)(CCSCCC(N)C(=O)O)C(F)(F)F)nc1
InChIInChI=1S/C20H22F4N2O3S/c1-12-10-14(21)3-4-15(12)13-2-5-17(26-11-13)19(29,20(22,23)24)7-9-30-8-6-16(25)18(27)28/h2-5,10-11,16,29H,6-9,25H2,1H3,(H,27,28)
InChIKeyMOROIPKWMHBBSR-UHFFFAOYSA-N
XLogP3.87
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid (CID 170770088) is 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid is Cc1cc(F)ccc1-c1ccc(C(O)(CCSCCC(N)C(=O)O)C(F)(F)F)nc1.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid?
The InChIKey is MOROIPKWMHBBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O3S/c1-12-10-14(21)3-4-15(12)13-2-5-17(26-11-13)19(29,20(22,23)24)7-9-30-8-6-16(25)18(27)28/h2-5,10-11,16,29H,6-9,25H2,1H3,(H,27,28).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid has a molecular weight of 446.47 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).